(2S)-2-bromo-N-cycloheptyl-3-methylbutanamide

C12H22BrNO — CID 93300412

IUPAC(2S)-2-bromo-N-cycloheptyl-3-methylbutanamide
SMILESCC(C)[C@H](Br)C(=O)NC1CCCCCC1
InChIInChI=1S/C12H22BrNO/c1-9(2)11(13)12(15)14-10-7-5-3-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyNYFYBLMROGEUIQ-NSHDSACASA-N
MW276.22 g/mol
LogP3.24
Rot. Bonds3

About (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide

(2S)-2-bromo-N-cycloheptyl-3-methylbutanamide (PubChem CID 93300412) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-cycloheptyl-3-methylbutanamide
PubChem CID93300412
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name(2S)-2-bromo-N-cycloheptyl-3-methylbutanamide
SMILESCC(C)[C@H](Br)C(=O)NC1CCCCCC1
InChIInChI=1S/C12H22BrNO/c1-9(2)11(13)12(15)14-10-7-5-3-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyNYFYBLMROGEUIQ-NSHDSACASA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-methyl-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 43700528
2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide
CID 24704184
N-cyclohexyl-2-silylpropanamide
CID 123581134
N-cyclohexyl-2-(cyclooctylamino)propanamide
CID 43083622
2-(cycloheptylamino)-N-cyclohexylpropanamide
CID 43236394
2-(cyclohexylamino)-N-cyclopentylpropanamide
CID 43083335
N,N'-di(cycloheptyl)-2,3-dihydroxybutanediamide
CID 141089668
2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide
CID 130622225
N-cyclopentyl-2-(methylamino)propanamide
CID 43083499
(2S)-N-cyclopentyl-2-(methylamino)propanamide
CID 28827015
N-cyclohexyl-2-methyl-3-(methylamino)propanamide
CID 79195893
N-cyclopentyl-2-(cyclopropylamino)propanamide
CID 43083564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide?
The IUPAC name of (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide (CID 93300412) is (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide is CC(C)[C@H](Br)C(=O)NC1CCCCCC1.
What is the InChIKey of (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide?
The InChIKey is NYFYBLMROGEUIQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H22BrNO/c1-9(2)11(13)12(15)14-10-7-5-3-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide?
(2S)-2-bromo-N-cycloheptyl-3-methylbutanamide has a molecular weight of 276.22 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-cycloheptyl-3-methylbutanamide is sourced from PubChem (CID 93300412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).